6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one

C22H18F2IN3O3 — CID 162570238

IUPAC6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one
SMILESC=IC(F)(F)Oc1ccc(-c2ccc3c(c2)CN(CCc2ncccn2)C(=O)O3)cc1
InChIInChI=1S/C22H18F2IN3O3/c1-25-22(23,24)31-18-6-3-15(4-7-18)16-5-8-19-17(13-16)14-28(21(29)30-19)12-9-20-26-10-2-11-27-20/h2-8,10-11,13H,1,9,12,14H2
InChIKeyDBVHEMDEDIBCBY-UHFFFAOYSA-N
MW537.30 g/mol
LogP5.03
Rot. Bonds7

About 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one

6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one (PubChem CID 162570238) has the molecular formula C22H18F2IN3O3 and a molecular weight of 537.30 g/mol. Its IUPAC name is 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one
PubChem CID162570238
Molecular FormulaC22H18F2IN3O3
Molecular Weight537.30 g/mol
Exact Mass537.04
IUPAC Name6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one
SMILESC=IC(F)(F)Oc1ccc(-c2ccc3c(c2)CN(CCc2ncccn2)C(=O)O3)cc1
InChIInChI=1S/C22H18F2IN3O3/c1-25-22(23,24)31-18-6-3-15(4-7-18)16-5-8-19-17(13-16)14-28(21(29)30-19)12-9-20-26-10-2-11-27-20/h2-8,10-11,13H,1,9,12,14H2
InChIKeyDBVHEMDEDIBCBY-UHFFFAOYSA-N
XLogP5.03
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The IUPAC name of 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one (CID 162570238) is 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one is C=IC(F)(F)Oc1ccc(-c2ccc3c(c2)CN(CCc2ncccn2)C(=O)O3)cc1.
What is the InChIKey of 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one?
The InChIKey is DBVHEMDEDIBCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2IN3O3/c1-25-22(23,24)31-18-6-3-15(4-7-18)16-5-8-19-17(13-16)14-28(21(29)30-19)12-9-20-26-10-2-11-27-20/h2-8,10-11,13H,1,9,12,14H2.
What are the key properties of 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one?
6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one has a molecular weight of 537.30 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[difluoro-(methylidene-λ3-iodanyl)methoxy]phenyl]-3-(2-pyrimidin-2-ylethyl)-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 162570238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).